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ENAMINE-ZINC02617850

 MMsINC code: MMs01253540
Type: Neutral
Formula: C20H24N2O8
SMILES:   O1c2cc(ccc2OC1)COCC(O)CNC(C(O)c1ccc([N+](=O)[O-])cc1)CO
InChI:   InChI=1/C20H24N2O8/c23-9-17(20(25)14-2-4-15(5-3-14)22(26)27)21-8-16(24)11-28-10-13-1-6-18-19(7-13)30-12-29-18/h1-7,16-17,20-21,23-25H,8-12H2/t16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.418 g/mol  logS: -3.17363  SlogP: 1.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497294  Sterimol/B1: 2.35889  Sterimol/B2: 4.98467  Sterimol/B3: 5.86736
  Sterimol/B4: 7.10279  Sterimol/L: 18.2172 
 
 Surface and Volume Properties
  Accessible surface: 708.163  Positive charged surface: 440.483  Negative charged surface: 267.679  Volume: 375.875
  Hydrophobic surface: 435.891  Hydrophilic surface: 272.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.